1G64

THE THREE-DIMENSIONAL STRUCTURE OF ATP:CORRINOID ADENOSYLTRANSFERASE FROM SALMONELLA TYPHIMURIUM. COBALAMIN/ATP TERNARY COMPLEX

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	1999-07-01
Detector	APS-1
Wavelength(s)	0.97923, 0.97947, 0.98325, 0.908
Spacegroup name	P 41 21 2
Unit cell lengths	80.000, 80.000, 142.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.100
R-factor	0.206
Rwork	0.206
R-free	0.28800
Structure solution method	MAD + Molecular replacement
RMSD bond length	0.015
RMSD bond angle	17.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.055	0.281
Number of reflections	29134	2803 *
<I/σ(I)>	24.3
Completeness [%]	98.1	97.1
Redundancy	4.6	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	7	4 *	5-9% Peg 3350, 300 mM NaCl, 1 mM MgATP, 1 mM hydroxycobalamin, pH 7.0, microbatch, temperature 278K
1	Batch method *	7	4 *	5-9% Peg 3350, 300 mM NaCl, 1 mM MgATP, 1 mM hydroxycobalamin, pH 7.0, microbatch, temperature 278K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	protein	10 (mg/ml)
2	1	1	PEG3350	5-9 (%)
3	1	1		300 (mM)
4	1	1	imidazole